N-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C27H30F3N5O2 — CID 68846552

IUPACN-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cncc(N(C)CCCN(C)C)c1
InChIInChI=1S/C27H30F3N5O2/c1-18-9-10-21(32-25(36)19-7-5-8-20(13-19)27(28,29)30)15-24(18)26(37)33-22-14-23(17-31-16-22)35(4)12-6-11-34(2)3/h5,7-10,13-17H,6,11-12H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyLJDMPMBZOMYJNL-UHFFFAOYSA-N
MW513.56 g/mol
LogP5.30
Rot. Bonds9

About N-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

N-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 68846552) has the molecular formula C27H30F3N5O2 and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID68846552
Molecular FormulaC27H30F3N5O2
Molecular Weight513.56 g/mol
Exact Mass513.24
IUPAC NameN-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cncc(N(C)CCCN(C)C)c1
InChIInChI=1S/C27H30F3N5O2/c1-18-9-10-21(32-25(36)19-7-5-8-20(13-19)27(28,29)30)15-24(18)26(37)33-22-14-23(17-31-16-22)35(4)12-6-11-34(2)3/h5,7-10,13-17H,6,11-12H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyLJDMPMBZOMYJNL-UHFFFAOYSA-N
XLogP5.30
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-methoxy-3-pyridinyl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68845366
2-amino-5-[3-(dimethylamino)propyl-methylamino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]benzamide
CID 174436777
N-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68847130
N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 90644807
2-chloro-N-(4-methyl-3-pyridinyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68846956
2-chloro-N-(5-pyrrol-1-yl-3-pyridinyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68845248
1-N-[2-(dimethylamino)ethyl]-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053234
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-[5-(methoxymethyl)-3-pyridinyl]-2-methylbenzamide
CID 68845465
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
1-N-[3-(dimethylamino)propyl]-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053461
2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 71556703
3-(dimethylamino)-N-[3-[[4-[3-(dimethylamino)propyl-methylamino]benzoyl]amino]-4-methylphenyl]benzamide
CID 54439190

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of N-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 68846552) is N-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for N-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cncc(N(C)CCCN(C)C)c1.
What is the InChIKey of N-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is LJDMPMBZOMYJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O2/c1-18-9-10-21(32-25(36)19-7-5-8-20(13-19)27(28,29)30)15-24(18)26(37)33-22-14-23(17-31-16-22)35(4)12-6-11-34(2)3/h5,7-10,13-17H,6,11-12H2,1-4H3,(H,32,36)(H,33,37).
What are the key properties of N-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
N-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 513.56 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 68846552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).